1178
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
8
8
7
7
6
6
6
6
6
6
1
1
1
1
1
1
1
1
2
3
3
3
4
4
5
5
6
6
7
8
9
9
10
16
10
5
8
11
7
8
6
7
9
12
13
14
10
15
1
1
2
1
1
1
1
2
1
2
2
1
1
1
1
1
6
5
12
9
10
15
3
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
3.5603
3.1258
-1.9805
-3.1086
-1.0386
0.3197
-1.7589
-3.2078
1.3429
2.7456
-1.8106
0.5674
-1.382
-4.1265
1.1611
4.5078
1.0589
-1.18
-1.1027
0.8101
-0.1131
-0.4526
1.0582
-0.5004
0.4431
-0.0216
-2.1001
-1.5127
2.071
-1.0691
1.5131
0.8045
-0.0301
0.016
-0.0192
0.0039
0.0076
0.0168
0.021
-0.0206
0.0057
-0.0011
-0.035
0.0242
0.0431
-0.0398
-0.0064
-0.036
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000049A00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
11.55
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
30.501
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11062470 55 18060138747338008560
12932764 1 17489861665730327274
14144814 61 18409449176282346386
14325111 11 18410575080431434634
14390081 3 18411417310575386057
190213 19 17603587430266623015
20645477 70 18341892944152214638
20871998 184 18128824212603057943
3248919 1 17313109674054701658
369184 2 18411981360325128803
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
184.09
6.19
1.14
0.58
2.21
0.01
0
0.23
-0.04
0.03
0
-0.02
0
-0.03
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
381.843
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
106.6
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2010.05.05
1
2
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
16
1 -0.65
10 0.71
11 0.27
12 0.15
13 0.15
14 0.15
15 0.15
16 0.5
2 -0.57
3 0.03
4 -0.57
5 -0.2
6 -0.11
7 0.08
8 0.04
9 -0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
6
1 1 acceptor
1 2 acceptor
1 3 donor
3 1 2 10 anion
3 3 4 8 cation
5 3 4 5 7 8 rings
10
0
0
0
1
0
1
0
1
3